azanium dodecan-2-yl sulfate

C12H29NO4S — CID 141333110

IUPACazanium dodecan-2-yl sulfate
SMILESCCCCCCCCCCC(C)OS(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C12H26O4S.H3N/c1-3-4-5-6-7-8-9-10-11-12(2)16-17(13,14)15;/h12H,3-11H2,1-2H3,(H,13,14,15);1H3
InChIKeyBPKHAUOQJDYUPY-UHFFFAOYSA-N
MW283.43 g/mol
LogP3.76
Rot. Bonds11

About azanium dodecan-2-yl sulfate

azanium dodecan-2-yl sulfate (PubChem CID 141333110) has the molecular formula C12H29NO4S and a molecular weight of 283.43 g/mol. Its IUPAC name is azanium dodecan-2-yl sulfate.

Molecular Properties

Compound Nameazanium dodecan-2-yl sulfate
PubChem CID141333110
Molecular FormulaC12H29NO4S
Molecular Weight283.43 g/mol
Exact Mass283.18
IUPAC Nameazanium dodecan-2-yl sulfate
SMILESCCCCCCCCCCC(C)OS(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C12H26O4S.H3N/c1-3-4-5-6-7-8-9-10-11-12(2)16-17(13,14)15;/h12H,3-11H2,1-2H3,(H,13,14,15);1H3
InChIKeyBPKHAUOQJDYUPY-UHFFFAOYSA-N
XLogP3.76
TPSA102.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.43
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze azanium dodecan-2-yl sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

potassium octan-2-yl sulfate
CID 101286744
octan-2-yl ethanesulfonate
CID 89439714
sodium nonacosan-15-yl sulfate
CID 175684938
sodium tetratriacontan-17-yl sulfate
CID 23708197
[(2R)-dodecan-2-yl] hydrogen sulfate
CID 101191211
heptan-2-yl ethanesulfonate
CID 89439773
sodium nonadecan-5-yl sulfate
CID 175685922
[(2R)-hexadecan-2-yl]oxy-methyl-oxo-sulfanylidene-λ6-sulfane
CID 124524473
sodium octadecan-5-yl sulfate
CID 172840129
2-nitrosulfonyloxyoctane
CID 174611671
sodium 5-methylpentadecan-6-yl sulfate
CID 118576675
sodium 1,1-dihydroxytridecan-2-yl sulfate
CID 177313755

Frequently Asked Questions

What is the IUPAC name of azanium dodecan-2-yl sulfate?
The IUPAC name of azanium dodecan-2-yl sulfate (CID 141333110) is azanium dodecan-2-yl sulfate.
What is the SMILES notation for azanium dodecan-2-yl sulfate?
The canonical SMILES for azanium dodecan-2-yl sulfate is CCCCCCCCCCC(C)OS(=O)(=O)[O-].[NH4+].
What is the InChIKey of azanium dodecan-2-yl sulfate?
The InChIKey is BPKHAUOQJDYUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O4S.H3N/c1-3-4-5-6-7-8-9-10-11-12(2)16-17(13,14)15;/h12H,3-11H2,1-2H3,(H,13,14,15);1H3.
What are the key properties of azanium dodecan-2-yl sulfate?
azanium dodecan-2-yl sulfate has a molecular weight of 283.43 g/mol, XLogP of 3.76, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azanium dodecan-2-yl sulfate is sourced from PubChem (CID 141333110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).